[ase-users] lammpsrun.py: no test cases?

[Jens Jørgen Mortensen]

On 08/17/2016 09:51 PM, Van Dam, Hubertus via ase-users wrote:
> Hi,
>
> I am relatively new to ASE but have recently started using it to link 
> X-ray data analysis to simulations. For this purpose I am looking at 
> two calculators: lammpsrun.py and nwchem.py. For what I need the 
> current NWChem calculator is essentially fine as it is. The situation 
> around LAMMPS is different as I want to the ReaxFF force field in 
> LAMMPS. So far I have made a bunch of local changes that get my setup 
> to work to experiment with. I am now looking at what needs to happen 
> to feed the relevant changes back to ASE. As I don’t like to break 
> things I checked the test directory to see what is in place to prevent 
> screw ups and found no test cases for lammpsrun at all and I am not 
> sure what to make of this. I don’t mind writing some test cases for 
> the changes I am making but I don’t have the resources to go write 
> tests for much else. Can someone inform me about the status of the 
> LAMMPS calculator and what the best way is to proceed, please?

It would be great if you could add some tests.  You can find examples in 
the test folder and just ask if you need help.

ASE's test system has some magic inside that will skip tests that use 
external calculators not included in ASE.  You can enable tests for a 
particular calculator by running the tests like this:

     python -m ase.test -c lammpsrun

Unfortunately, we don't have the resources here at DTU to install all 
the codes that ASE has an interface to, so it would be great if you 
could also set up a crontab-job, or similar, that can run the LAMMPS 
tests every night or something.

Jens Jørgen


>
> Best wishes,
>
>      Huub
>
> ------------------------------------------------------------------------
> *Hubertus van Dam*
> Brookhaven National Laboratory
> Tel: 631-344-6020
> hvandam at bnl.gov <mailto:hvandam at bnl.gov>
> www.linkedin.com/in/HuubVanDam <http://www.linkedin.com/in/HuubVanDam>
> orcid.org/0000-0002-0876-3294 <http://www.orcid.org/0000-0002-0876-3294>
>
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20160822/1198681c/attachment.html>